C433-0644 Screening compound: methyl 3-{[5-(4-ethylphenyl)-4,6-dioxo-1H,3aH,4H,5H,6H,6aH-pyrrolo[3,4-d][1,2,3]triazol-1-yl]methyl}-4-methoxybenzoate

C433-0644 Screening compound: methyl 3-{[5-(4-ethylphenyl)-4,6-dioxo-1H,3aH,4H,5H,6H,6aH-pyrrolo[3,4-d][1,2,3]triazol-1-yl]methyl}-4-methoxybenzoate
C433-0644 Screening compound: methyl 3-{[5-(4-ethylphenyl)-4,6-dioxo-1H,3aH,4H,5H,6H,6aH-pyrrolo[3,4-d][1,2,3]triazol-1-yl]methyl}-4-methoxybenzoate alternative view

Chemical Structure Depiction of ChemDiv screening compound C433-0644
methyl 3-{[5-(4-ethylphenyl)-4,6-dioxo-1H,3aH,4H,5H,6H,6aH-pyrrolo[3,4-d][1,2,3]triazol-1-yl]methyl}-4-methoxybenzoate

Available from 1 mg

Formats:

  • Glass Vials (4ml Glass Vials VWR #97047-678)
  • 96-tube racks (Matrix #4247 96-well 1.4ml sealed with capmats, empty cols 1 & 12, 100uL of 10mM)

Shiptime: 1 week worldwide delivery in most cases

Compound Identifiers

ChemDiv Compound ID

C433-0644

Molecular Formula

C22H22N4O5 (C22 H22 N4 O5)

Compound Name

methyl 3-{[5-(4-ethylphenyl)-4,6-dioxo-1H,3aH,4H,5H,6H,6aH-pyrrolo[3,4-d][1,2,3]triazol-1-yl]methyl}-4-methoxybenzoate

IUPAC name

methyl 3-{[5-(4-ethylphenyl)-46-dioxo-1H3aH4H5H6H6aH-pyrrolo[34-d][123]triazol-1-yl]methyl}-4-methoxybenzoate

SMILES

CCc(cc1)ccc1N(C(C1N(Cc(cc(cc2)C(OC)=O)c2OC)N=NC11)=O)C1=O

InChI

InChI=1S/C22H22N4O5/c1-4-13-5-8-16(9-6-13)26-20(27)18-19(21(26)28)25(24-23-18)12-15-11-14(22(29)31-3)7-10-17(15)30-2/h5-11,18-19H,4,12H2,1-3H3

InChI Key

UXEYPMZMRIGTPL-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD14757300

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

422.44

Hydrogen Bond Acceptors Count

10.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

7.00

Number of Nitrogen and Oxygen Atoms

9

Partition Coefficient, logP

2.756

Distribution Coefficient, logD

2.756

Water Solubility, LogSw

-2.92

Polar Surface Area

86.177

Acid Dissociation Constant (pKa)

10.79

Base Dissociation Constant (pKb)

-0.82

Number of Chiral Centers

2.00

Percent sp3 carbon bonding

31.80

C433-0644 in Drug Discovery

Included in Screening Libraries

Antiviral Library (67538 compounds)

Cysteine Proteases Inhibitors Library (7839 compounds)

Adenosine Receptors Targeted Library (19896 compounds)

MCE-18 Trends in Medicinal Chemistry (51288 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Antiviral
  • Infections
  • Immune system
  • Infections
  • Cancer
  • Musculoskeletal
  • Digestive system
  • Nervous system
  • Cardiovascular
  • Skin
  • Metabolic
  • Endocrine
  • Immune system
  • Cancer
  • Digestive system
  • Respiratory tract
  • Nervous system
  • Eye
  • Cardiovascular
Targets:
  • Proteases
  • GPCR
Mechanism of action:
  • Receptor's ligands

References: we are preparing a list of scientific research reports with C433-0644 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound C433-0644?
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What is the minimum amount of C433-0644 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for C433-0644
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for C433-0644
  • 0.5–50 mg of dry powder sample in single glass vials, custom vials
  • DMSO solutions frozen 10μl–250μl@10mM (96 and 384 format)

Custom synthesis of C433-0644 available by request